Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0145 | 0.0055 | 0.0480 | -0.0001 | 0.0140 | 0.0001 | 0.0001 | 0.0825 | 0.0056 | 0.0006 | 0.0382 |
MP3=FULL | -0.0183 | 0.0022 | ||||||||||
MP4=FULL | 0.0052 | 0.0001 | 0.0041 | |||||||||
Coupled Cluster | CCSD=FULL | 0.0001 | 0.0255 | |||||||||
CCSD(T)=FULL | 0.0001 | 0.0212 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP |